Papers – Page 50 – TechConnect Briefs

Finite Temperature Quasicontinuum Method for Thermal and Mechanical Analysis of Silicon Nanostructures

Tang Z., Zhao H., Li G., Aluru N.R., University of Illinois at Urbana-Champaign, US

We formulate a finite temperature quasicontinuum method to calculate the thermodynamic and elastic properties of crystalline silicon as well as the mechanical response of silicon nanostructures subjected to externally applied forces. We solve the continuum [...]

Molecular Simulation of Dendritic Systems

Sadus R.J., Swinburne University of Technology, AU

Dendrimers are a new class of highly branched polymers consisting of short chain units with multifunctional groups at both ends. Starting from an initiator core, the successive reaction of the functional groups with other units [...]

Modeling of multi-scale processes during plasma-assisted growth of carbon nanotubes

Vasenkov A.V., Kolobov V.I., CFD Research Corporation, US

Multi-Scale Computational Framework (MSCF) has been recently developed for nanostructured materials’ fabrication. This framework integrates a Computational Fluid Dynamic solver for computing reactor scale process, a Kinetic Monte Carlo simulator for the growth of nanostructured [...]

Investigation of Different Heating Regimes of Laser-Assisted Cleaning using Molecular Dynamics Simulation

Unlusu B., Varo E., Hussaini M.Y., Gelb L.D., Florida State University, US

Laser-assisted cleaning is a technique developed in the early 90s that can efficiently remove micro and sub-micro scale particles from critical surfaces. It is a non-contact method that can be applied in two different ways. [...]

Realistic molecular models of porous carbons obtained from Reverse Monte Carlo simulations

Jain S.K., Gubbins K.E., Pellenq R.J.-M., Centre de Recherche en Matière Condensée et Nanosciences, CNRS, FR

We present a simulation protocol based on Reverse Monte Carlo (RMC) which incorporates an energy constraint to model porous carbons. We use our simulation protocol to build molecular models of 3 saccharose based carbons included [...]

Atomic Scale Understanding of Intermixing Behavior of Thin Metal Multilayer

Kim S.-P., Park J.Y., Lee K-R, Lee S-C, Lee K-R, Lee S-C, Chung Y.-J., Whang C.N., Korea Institute of Science and Technology, KR

We investigated the intermixing behavior of Co-Al thin layers by a molecular dynmaic simulation. Asymmetic intermixing was observed: a severe intermixing occurs when Co was deposited on Al substrate while an atomically sharp interface forms [...]

Aggregation and Fate of Fullerene Nanoparticles in Aquatic Environments

Chen K.L., Elimelech M., Yale University, US

Fullerene has unique chemical properties and physical structure, and is emerging in a wide range of electronics and biomedical applications. However, toxicity studies have raised concern that fullerene may have adverse human health effects. With [...]

Month: May 2006